ACCESSION: MSBNK-LCSB-LU050806
RECORD_TITLE: Farglitazar; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 508
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10453
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10449
CH$NAME: Farglitazar
CH$NAME: (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C34H30N2O5
CH$EXACT_MASS: 546.2155
CH$SMILES: CC1=C(CCOC2=CC=C(C[C@H](NC3=C(C=CC=C3)C(=O)C3=CC=CC=C3)C(O)=O)C=C2)N=C(O1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
CH$LINK: CAS
196808-45-4
CH$LINK: KEGG
D04132
CH$LINK: PUBCHEM
CID:170364
CH$LINK: INCHIKEY
ZZCHHVUQYRMYLW-HKBQPEDESA-N
CH$LINK: CHEMSPIDER
148961
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.146 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 547.2227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8728717
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0zfr-2900000000-4007f049a0277d1e0f89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.76
51.0229 C4H3+ 1 51.0229 -0.6
53.0386 C4H5+ 1 53.0386 0.94
55.018 C3H3O+ 1 55.0178 1.98
55.0542 C4H7+ 1 55.0542 0.38
65.0386 C5H5+ 1 65.0386 0.21
69.0335 C4H5O+ 1 69.0335 -0.1
77.0385 C6H5+ 1 77.0386 -0.83
78.0465 C6H6+ 1 78.0464 1.1
79.0542 C6H7+ 1 79.0542 0.28
81.0335 C5H5O+ 1 81.0335 0.03
83.0492 C5H7O+ 1 83.0491 0.22
91.0543 C7H7+ 1 91.0542 0.52
92.0495 C6H6N+ 1 92.0495 0.07
93.07 C7H9+ 1 93.0699 0.8
94.0414 C6H6O+ 1 94.0413 1.06
95.0492 C6H7O+ 1 95.0491 0.59
103.0543 C8H7+ 1 103.0542 0.29
104.0495 C7H6N+ 1 104.0495 0.42
105.0336 C7H5O+ 1 105.0335 0.66
105.0447 C6H5N2+ 1 105.0447 -0.61
107.0492 C7H7O+ 1 107.0491 0.64
109.0648 C7H9O+ 1 109.0648 0.28
115.0543 C9H7+ 1 115.0542 0.25
116.0496 C8H6N+ 1 116.0495 0.9
116.062 C9H8+ 1 116.0621 -0.24
117.0574 C8H7N+ 1 117.0573 0.47
117.0699 C9H9+ 1 117.0699 0.32
118.0653 C8H8N+ 1 118.0651 1.21
119.0491 C8H7O+ 1 119.0491 -0.38
120.0446 C7H6NO+ 1 120.0444 1.77
121.0651 C8H9O+ 1 121.0648 2.15
122.0601 C7H8NO+ 1 122.06 0.56
127.0541 C10H7+ 1 127.0542 -0.86
128.0621 C10H8+ 1 128.0621 0.54
129.07 C10H9+ 1 129.0699 0.68
130.0289 C8H4NO+ 1 130.0287 1.13
130.0651 C9H8N+ 1 130.0651 -0.46
131.0492 C9H7O+ 1 131.0491 0.66
131.0857 C10H11+ 1 131.0855 1.64
132.0446 C8H6NO+ 1 132.0444 1.74
134.06 C8H8NO+ 1 134.06 -0.41
136.0759 C8H10NO+ 1 136.0757 1.66
137.0597 C8H9O2+ 1 137.0597 -0.29
141.0697 C11H9+ 1 141.0699 -1.43
143.073 C10H9N+ 1 143.073 0.68
144.0808 C10H10N+ 1 144.0808 0.48
145.0647 C10H9O+ 1 145.0648 -0.52
146.0603 C9H8NO+ 1 146.06 1.61
147.0553 C8H7N2O+ 1 147.0553 0.08
152.0621 C12H8+ 1 152.0621 0.07
153.0699 C12H9+ 1 153.0699 0.09
155.0605 C10H7N2+ 1 155.0604 0.56
158.0601 C10H8NO+ 1 158.06 0.07
158.0965 C11H12N+ 1 158.0964 0.4
165.07 C13H9+ 1 165.0699 0.86
167.073 C12H9N+ 1 167.073 0.54
167.0858 C13H11+ 1 167.0855 1.53
168.0807 C12H10N+ 1 168.0808 -0.35
172.0757 C11H10NO+ 1 172.0757 0.3
178.0779 C14H10+ 1 178.0777 0.91
180.0807 C13H10N+ 2 180.0808 -0.24
181.0649 C13H9O+ 1 181.0648 0.57
181.0881 C13H11N+ 2 181.0886 -2.49
186.0914 C12H12NO+ 2 186.0913 0.58
192.0807 C14H10N+ 2 192.0808 -0.32
193.0885 C14H11N+ 2 193.0886 -0.37
194.0964 C14H12N+ 2 194.0964 -0.11
196.0759 C13H10NO+ 2 196.0757 1.23
204.0811 C15H10N+ 2 204.0808 1.62
208.0761 C14H10NO+ 2 208.0757 2.1
209.0832 C14H11NO+ 2 209.0835 -1.31
210.0916 C14H12NO+ 2 210.0913 1.41
220.0754 C15H10NO+ 2 220.0757 -1.17
236.0708 C15H10NO2+ 2 236.0706 0.7
268.1121 C20H14N+ 2 268.1121 0.16
296.1059 C21H14NO+ 2 296.107 -3.7
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
50.0152 10908.6 6
51.0229 12790.6 8
53.0386 156118.9 97
55.018 14226.8 8
55.0542 36321.1 22
65.0386 24959.8 15
69.0335 49963.6 31
77.0385 63385.1 39
78.0465 3756 2
79.0542 13690 8
81.0335 16896.8 10
83.0492 95142.8 59
91.0543 150596 94
92.0495 9550.8 5
93.07 6971.1 4
94.0414 23180.3 14
95.0492 481718.9 301
103.0543 42574.4 26
104.0495 1593655 999
105.0336 744563.5 466
105.0447 198770.5 124
107.0492 28210.2 17
109.0648 4869.4 3
115.0543 68208.4 42
116.0496 9556.2 5
116.062 14078.1 8
117.0574 15099.2 9
117.0699 107226.4 67
118.0653 5509.9 3
119.0491 7453 4
120.0446 5721.1 3
121.0651 6569.5 4
122.0601 10987.2 6
127.0541 8577.2 5
128.0621 55464 34
129.07 19257.1 12
130.0289 25174.5 15
130.0651 28768.5 18
131.0492 7999.2 5
131.0857 4426.1 2
132.0446 4750.4 2
134.06 3953.1 2
136.0759 19432.9 12
137.0597 3009.9 1
141.0697 18346.8 11
143.073 127380.1 79
144.0808 178066.8 111
145.0647 34273.7 21
146.0603 4586.5 2
147.0553 2906.8 1
152.0621 42956.2 26
153.0699 24562.1 15
155.0605 43842.6 27
158.0601 6045.8 3
158.0965 34275.2 21
165.07 34765.2 21
167.073 26539.4 16
167.0858 8624 5
168.0807 14791.5 9
172.0757 114951.9 72
178.0779 6173.2 3
180.0807 46839 29
181.0649 5099.2 3
181.0881 3370.2 2
186.0914 109950.6 68
192.0807 10000.9 6
193.0885 18211.1 11
194.0964 5408.7 3
196.0759 30458.3 19
204.0811 14099 8
208.0761 28364.2 17
209.0832 5187.9 3
210.0916 2858.7 1
220.0754 7803.3 4
236.0708 2627.1 1
268.1121 8861.1 5
296.1059 3369.9 2
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